REMARK Name = BDB010226 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.454 -1.042 -0.097 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.129 -0.933 -0.505 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.398 -1.846 -1.403 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -1.702 -1.583 -1.691 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -2.019 -0.553 -0.942 0.00 0.00 +0.202 A ATOM 6 N LIG 1 0.287 -2.877 -1.923 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 1.541 -2.933 -1.450 0.00 0.00 +0.203 A ATOM 8 N LIG 1 -0.933 -0.106 -0.215 0.00 0.00 -0.303 N ATOM 9 N LIG 1 2.141 -2.094 -0.584 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 2.355 -4.058 -1.964 0.00 0.00 +0.220 A ATOM 11 N LIG 1 1.802 -4.926 -2.828 0.00 0.00 -0.269 N ATOM 12 H LIG 1 0.863 -4.909 -3.190 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 2.744 -5.829 -3.128 0.00 0.00 +0.440 A ATOM 14 O LIG 1 2.613 -6.776 -3.887 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 3.887 -5.511 -2.438 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 3.587 -4.332 -1.680 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 N LIG 1 -3.240 0.048 -0.838 0.00 0.00 -0.294 N ATOM 18 C LIG 1 -4.299 -0.744 -0.156 0.00 0.00 +0.106 C ATOM 19 C LIG 1 -4.810 -1.891 -1.051 0.00 0.00 +0.027 C ATOM 20 C LIG 1 -5.033 -1.446 -2.501 0.00 0.00 +0.004 C ATOM 21 C LIG 1 -5.001 0.069 -2.648 0.00 0.00 +0.019 C ATOM 22 C LIG 1 -3.701 0.668 -2.104 0.00 0.00 +0.108 C BRANCH 18 23 ATOM 23 C LIG 1 -3.898 -1.145 1.263 0.00 0.00 -0.027 A ATOM 24 C LIG 1 -3.190 -2.328 1.544 0.00 0.00 +0.008 A ATOM 25 C LIG 1 -2.811 -2.641 2.851 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -3.135 -1.775 3.886 0.00 0.00 +0.123 A ATOM 27 F LIG 1 -2.768 -2.074 5.139 0.00 0.00 -0.205 F ATOM 28 C LIG 1 -3.828 -0.597 3.640 0.00 0.00 +0.038 A ATOM 29 C LIG 1 -4.205 -0.282 2.333 0.00 0.00 +0.008 A ENDBRANCH 18 23 ENDBRANCH 5 17 BRANCH 1 30 ATOM 30 N LIG 1 2.056 -0.127 0.763 0.00 0.00 -0.324 N ATOM 31 H LIG 1 1.851 0.819 0.453 0.00 0.00 +0.148 HD BRANCH 30 33 ATOM 32 C LIG 1 3.615 -1.308 2.232 0.00 0.00 +0.028 C ATOM 33 C LIG 1 3.481 -0.328 1.063 0.00 0.00 +0.072 C BRANCH 33 34 ATOM 34 C LIG 1 4.111 1.012 1.462 0.00 0.00 +0.009 C ATOM 35 C LIG 1 4.334 2.035 0.310 0.00 0.00 +0.005 C ATOM 36 C LIG 1 5.630 2.455 1.030 0.00 0.00 +0.001 C ATOM 37 C LIG 1 5.655 1.044 1.650 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 1 30 BRANCH 8 38 ATOM 38 C LIG 1 -0.966 0.956 0.780 0.00 0.00 +0.160 C BRANCH 38 39 ATOM 39 C LIG 1 -0.278 2.231 0.342 0.00 0.00 -0.028 A ATOM 40 C LIG 1 0.386 3.008 1.305 0.00 0.00 +0.006 A ATOM 41 C LIG 1 1.004 4.210 0.953 0.00 0.00 +0.013 A ATOM 42 C LIG 1 0.970 4.667 -0.372 0.00 0.00 +0.055 A ATOM 43 C LIG 1 0.282 3.908 -1.329 0.00 0.00 +0.013 A ATOM 44 C LIG 1 -0.340 2.707 -0.975 0.00 0.00 +0.006 A BRANCH 42 45 ATOM 45 C LIG 1 1.625 5.974 -0.747 0.00 0.00 +0.417 C ATOM 46 F LIG 1 2.772 6.210 -0.050 0.00 0.00 -0.166 F ATOM 47 F LIG 1 1.970 6.043 -2.063 0.00 0.00 -0.166 F ATOM 48 F LIG 1 0.817 7.043 -0.513 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 8 38 TORSDOF 9